3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-3.2928 2.0623 0.6630 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 1.1452 -2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6766 -1.7874 0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9055 -1.4882 -1.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 -0.8753 2.7861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4381 0.0018 -0.7767 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2523 -0.1703 0.5753 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5344 -1.0893 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0383 0.6461 -0.3973 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2163 -1.4039 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4245 1.1670 1.3446 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1861 -2.4135 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -2.2172 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 1.8535 1.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 0.8913 -1.8410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 1.9693 0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 0.7269 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9534 -1.4777 1.9673 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7841 -0.4613 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 1.1268 -1.1176 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2195 3.1648 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9585 0.1816 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 -1.2691 -0.3999 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4220 0.4847 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8879 -0.7681 1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5653 -0.7508 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4049 -0.0340 0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5114 -1.9731 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -1.3242 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 0.9762 2.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0906 -3.0177 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 -3.0144 0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 -1.7458 -2.2616 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 -3.1998 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5018 1.2687 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 2.8410 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2528 1.9269 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 0.5211 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5350 0.9244 -2.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 1.4329 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 -0.2308 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3526 -0.6221 2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1079 -1.8831 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7372 -2.2447 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 0.4463 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 -1.1569 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6573 -0.2255 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 2.1353 -0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 2.8624 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7470 3.3310 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0221 4.0555 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8543 1.8056 -2.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1095 -1.7498 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4590 1.4483 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6743 -2.3619 -1.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 49 1 0 0 0 0
2 20 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S)-2-[(1S,4R,4aS,8aR)-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O5/c1-11-8-15(22)17-19(2,3)6-5-7-20(17,4)13(11)10-14(21)12-9-16(23)25-18(12)24/h9,13-15,17-18,21-22,24H,1,5-8,10H2,2-4H3/t13-,14-,15+,17-,18?,20+/m0/s1
4.3 InChlKey
KVMXRGWWWCLFGT-NNMNMBJHSA-N
4.4 Canonical SMILES
C[C@]12CCCC([C@@H]1[C@@H](CC(=C)[C@@H]2C[C@@H](C3=CC(=O)OC3O)O)O)(C)C
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
